Fig. 5: In silico studies reveal interactions between Rasarfin and Ras.
From: Discovery of a dual Ras and ARF6 inhibitor from a GPCR endocytosis screen
a Shown are the 8 best-scored docking poses of Rasarfin in licorice representation (orange) bound in the groove between switch I and switch II on Ras (protein in white cartoon, binding groove surface in silver). b–c Unbiased simulations of Rasarfin association to Ras. b Shown is the initial placement of Rasarfin molecules (orange licorice) around Ras to study the spontaneous association of the ligand to Ras (white depiction). c Spontaneous association of Rasarfin to Ras approximated using a volumetric map of average ligand occupancy at 0.15 threshold (cyan transparent surface). The binding mode of Rasarfin obtained through docking is overlayed for comparison (orange licorice).
